element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 14:34:35 -355.518303 0.6560 BFGS: 1 14:34:35 -355.788492 0.5711 BFGS: 2 14:34:35 -356.305105 0.3294 BFGS: 3 14:34:35 -356.341217 0.3367 BFGS: 4 14:34:35 -356.574423 0.5021 BFGS: 5 14:34:35 -356.773648 0.6596 BFGS: 6 14:34:35 -356.877784 0.8214 BFGS: 7 14:34:35 -356.920956 0.9635 BFGS: 8 14:34:36 -357.035295 0.4187 BFGS: 9 14:34:36 -357.169890 0.8010 BFGS: 10 14:34:36 -357.290169 0.7274 BFGS: 11 14:34:37 -357.371568 0.8835 BFGS: 12 14:34:38 -357.437670 0.4657 BFGS: 13 14:34:38 -357.470404 0.5148 BFGS: 14 14:34:39 -357.508228 0.4201 BFGS: 15 14:34:40 -357.560894 0.3581 BFGS: 16 14:34:41 -357.614620 0.3244 BFGS: 17 14:34:42 -357.665193 0.3012 BFGS: 18 14:34:43 -357.712578 0.2476 BFGS: 19 14:34:44 -357.750021 0.2159 BFGS: 20 14:34:45 -357.780025 0.1786 BFGS: 21 14:34:46 -357.797838 0.1654 BFGS: 22 14:34:47 -357.800897 0.1624 BFGS: 23 14:34:48 -357.803678 0.1868 BFGS: 24 14:34:48 -357.805843 0.2142 BFGS: 25 14:34:48 -357.808288 0.1901 BFGS: 26 14:34:49 -357.822019 0.1803 BFGS: 27 14:34:50 -357.832998 0.2294 BFGS: 28 14:34:50 -357.845476 0.2704 BFGS: 29 14:34:51 -357.858557 0.2959 BFGS: 30 14:34:51 -357.872032 0.3198 BFGS: 31 14:34:52 -357.884281 0.3681 BFGS: 32 14:34:53 -357.896439 0.4396 BFGS: 33 14:34:53 -357.913322 0.4057 BFGS: 34 14:34:54 -357.927808 0.4052 BFGS: 35 14:34:55 -357.942248 0.4096 BFGS: 36 14:34:55 -357.956757 0.4161 BFGS: 37 14:34:55 -357.971359 0.4235 BFGS: 38 14:34:56 -357.986049 0.4313 BFGS: 39 14:34:57 -358.000816 0.4393 BFGS: 40 14:34:58 -358.015642 0.4474 BFGS: 41 14:34:58 -358.030509 0.4555 BFGS: 42 14:34:59 -358.045406 0.4637 BFGS: 43 14:34:59 -358.060326 0.4719 BFGS: 44 14:35:00 -358.075262 0.4801 BFGS: 45 14:35:00 -358.090212 0.4882 BFGS: 46 14:35:00 -358.105173 0.4963 BFGS: 47 14:35:01 -358.120143 0.5043 BFGS: 48 14:35:01 -358.135118 0.5122 BFGS: 49 14:35:02 -358.150097 0.5200 BFGS: 50 14:35:02 -358.165076 0.5278 BFGS: 51 14:35:03 -358.180053 0.5355 BFGS: 52 14:35:03 -358.195024 0.5432 BFGS: 53 14:35:04 -358.209988 0.5507 BFGS: 54 14:35:04 -358.224941 0.5581 BFGS: 55 14:35:05 -358.239881 0.5655 BFGS: 56 14:35:05 -358.254803 0.5727 BFGS: 57 14:35:06 -358.269704 0.5799 BFGS: 58 14:35:06 -358.284582 0.5870 BFGS: 59 14:35:07 -358.299434 0.5939 BFGS: 60 14:35:07 -358.314255 0.6008 BFGS: 61 14:35:07 -358.329042 0.6075 BFGS: 62 14:35:08 -358.343793 0.6142 BFGS: 63 14:35:08 -358.358501 0.6207 BFGS: 64 14:35:09 -358.373165 0.6271 BFGS: 65 14:35:09 -358.387779 0.6334 BFGS: 66 14:35:10 -358.402340 0.6395 BFGS: 67 14:35:10 -358.416844 0.6455 BFGS: 68 14:35:10 -358.431286 0.6514 BFGS: 69 14:35:11 -358.445727 0.6571 BFGS: 70 14:35:11 -358.460008 0.6645 BFGS: 71 14:35:12 -358.474271 0.6674 BFGS: 72 14:35:12 -358.488455 0.6752 BFGS: 73 14:35:12 -358.502571 0.6776 BFGS: 74 14:35:12 -358.516595 0.6857 BFGS: 75 14:35:13 -358.530540 0.6868 BFGS: 76 14:35:13 -358.544377 0.6956 BFGS: 77 14:35:14 -358.558129 0.6948 BFGS: 78 14:35:14 -358.571756 0.7053 BFGS: 79 14:35:15 -358.585300 0.7013 BFGS: 80 14:35:15 -358.598696 0.7151 BFGS: 81 14:35:15 -358.612016 0.7060 BFGS: 82 14:35:16 -358.625159 0.7247 BFGS: 83 14:35:16 -358.638241 0.7100 BFGS: 84 14:35:17 -358.651116 0.7320 BFGS: 85 14:35:17 -358.663939 0.7159 BFGS: 86 14:35:17 -358.676547 0.7355 BFGS: 87 14:35:18 -358.689092 0.7227 BFGS: 88 14:35:18 -358.701436 0.7373 BFGS: 89 14:35:18 -358.713700 0.7282 BFGS: 90 14:35:19 -358.725778 0.7386 BFGS: 91 14:35:19 -358.737763 0.7318 BFGS: 92 14:35:19 -358.749575 0.7394 BFGS: 93 14:35:19 -358.761288 0.7335 BFGS: 94 14:35:20 -358.772836 0.7395 BFGS: 95 14:35:20 -358.784289 0.7335 BFGS: 96 14:35:21 -358.795584 0.7388 BFGS: 97 14:35:21 -358.806792 0.7319 BFGS: 98 14:35:21 -358.817848 0.7370 BFGS: 99 14:35:22 -358.828834 0.7285 BFGS: 100 14:35:22 -358.839673 0.7343 BFGS: 101 14:35:23 -358.850466 0.7231 BFGS: 102 14:35:23 -358.861113 0.7309 BFGS: 103 14:35:23 -358.871750 0.7279 BFGS: 104 14:35:24 -358.882235 0.7314 BFGS: 105 14:35:24 -358.892759 0.7346 BFGS: 106 14:35:24 -358.903115 0.7374 BFGS: 107 14:35:25 -358.913570 0.7400 BFGS: 108 14:35:25 -358.923846 0.7421 BFGS: 109 14:35:25 -358.934269 0.7439 BFGS: 110 14:35:25 -358.944539 0.7452 BFGS: 111 14:35:26 -358.954978 0.7461 BFGS: 112 14:35:26 -358.965329 0.7465 BFGS: 113 14:35:26 -358.975857 0.7465 BFGS: 114 14:35:27 -358.986372 0.7459 BFGS: 115 14:35:27 -358.997079 0.7449 BFGS: 116 14:35:28 -359.007840 0.7431 BFGS: 117 14:35:28 -359.018820 0.7408 BFGS: 118 14:35:28 -359.029912 0.7378 BFGS: 119 14:35:29 -359.041262 0.7341 BFGS: 120 14:35:29 -359.052776 0.7297 BFGS: 121 14:35:29 -359.064593 0.7245 BFGS: 122 14:35:30 -359.076622 0.7183 BFGS: 123 14:35:30 -359.089008 0.7114 BFGS: 124 14:35:31 -359.101649 0.7034 BFGS: 125 14:35:31 -359.114709 0.6944 BFGS: 126 14:35:31 -359.128057 0.6842 BFGS: 127 14:35:32 -359.141893 0.6730 BFGS: 128 14:35:32 -359.156043 0.6603 BFGS: 129 14:35:32 -359.170759 0.6464 BFGS: 130 14:35:33 -359.185801 0.6307 BFGS: 131 14:35:33 -359.201492 0.6136 BFGS: 132 14:35:34 -359.217526 0.5943 BFGS: 133 14:35:34 -359.234288 0.5733 BFGS: 134 14:35:34 -359.251454 0.5494 BFGS: 135 14:35:35 -359.269423 0.5233 BFGS: 136 14:35:35 -359.287921 0.4932 BFGS: 137 14:35:36 -359.307325 0.4597 BFGS: 138 14:35:36 -359.327453 0.4203 BFGS: 139 14:35:36 -359.348694 0.3746 BFGS: 140 14:35:37 -359.371023 0.3175 BFGS: 141 14:35:37 -359.395088 0.2436 BFGS: 142 14:35:37 -359.420818 0.1171 BFGS: 143 14:35:38 -359.434092 0.3592 BFGS: 144 14:35:38 -359.442850 0.1499 BFGS: 145 14:35:39 -359.449407 0.0990 BFGS: 146 14:35:39 -359.456191 0.1535 BFGS: 147 14:35:39 -359.462006 0.1607 BFGS: 148 14:35:39 -359.467703 0.1595 BFGS: 149 14:35:40 -359.472870 0.1430 BFGS: 150 14:35:40 -359.477554 0.1189 BFGS: 151 14:35:40 -359.481658 0.0906 BFGS: 152 14:35:41 -359.485187 0.0837 BFGS: 153 14:35:41 -359.488200 0.0760 BFGS: 154 14:35:41 -359.490119 0.0711 BFGS: 155 14:35:42 -359.492172 0.0670 BFGS: 156 14:35:42 -359.497199 0.1027 BFGS: 157 14:35:42 -359.504366 0.1625 BFGS: 158 14:35:43 -359.509489 0.1789 BFGS: 159 14:35:43 -359.512300 0.1614 BFGS: 160 14:35:43 -359.514573 0.1371 BFGS: 161 14:35:44 -359.516095 0.1076 BFGS: 162 14:35:44 -359.517759 0.0897 BFGS: 163 14:35:44 -359.519342 0.0769 BFGS: 164 14:35:44 -359.520920 0.0657 BFGS: 165 14:35:45 -359.522516 0.0647 BFGS: 166 14:35:45 -359.524162 0.0633 BFGS: 167 14:35:45 -359.525882 0.0611 BFGS: 168 14:35:46 -359.527692 0.0577 BFGS: 169 14:35:46 -359.529600 0.0529 BFGS: 170 14:35:46 -359.531585 0.0459 BFGS: 171 14:35:46 -359.533436 0.0471 BFGS: 172 14:35:47 -359.534796 0.0442 BFGS: 173 14:35:47 -359.535941 0.0307 BFGS: 174 14:35:47 -359.537264 0.0216 BFGS: 175 14:35:47 -359.538766 0.0186 BFGS: 176 14:35:48 -359.540341 0.0183 BFGS: 177 14:35:48 -359.540950 0.0114 BFGS: 178 14:35:48 -359.541115 0.0104 BFGS: 179 14:35:48 -359.541336 0.0090 BFGS: 180 14:35:49 -359.541502 0.0116 BFGS: 181 14:35:49 -359.541641 0.0155 BFGS: 182 14:35:49 -359.541757 0.0155 BFGS: 183 14:35:49 -359.541911 0.0117 BFGS: 184 14:35:50 -359.542114 0.0069 BFGS: 185 14:35:50 -359.542305 0.0095 BFGS: 186 14:35:50 -359.542385 0.0082 BFGS: 187 14:35:50 -359.542390 0.0039 BFGS: 188 14:35:50 -359.542388 0.0015 BFGS: 189 14:35:50 -359.542390 0.0003 BFGS: 190 14:35:50 -359.542392 0.0001 BFGS: 191 14:35:51 -359.542393 0.0001 BFGS: 192 14:35:51 -359.542393 0.0000 BFGS: 193 14:35:51 -359.542393 0.0000 BFGS: 194 14:35:51 -359.542393 0.0000 BFGS: 195 14:35:52 -359.542393 0.0000 BFGS: 196 14:35:52 -359.542393 0.0000 BFGS: 197 14:35:52 -359.542393 0.0000 Minimization converged after 197 steps. Maximum force component: 6.11987734450691e-09 eV/Angstrom Maximum stress component: 5.954933518088116e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.37162708 0.95528483 0.39753776] [0.04471517 0.41634226 0.39753776] [0.58365774 0.62837292 0.39753776] [0.03829375 0.28861816 0.73087109] [0.71138184 0.74967559 0.73087109] [0.25032441 0.96170625 0.73087109] [0.70496042 0.6219515 0.06420442] [0.3780485 0.08300892 0.06420442] [0.91699108 0.29503958 0.06420442] [0.62837292 0.04471517 0.60246224] [0.95528483 0.58365774 0.60246224] [0.41634226 0.37162708 0.60246224] [0.29503958 0.3780485 0.93579558] [0.6219515 0.91699108 0.93579558] [0.08300892 0.70496042 0.93579558] [0.96170625 0.71138184 0.26912891] [0.28861816 0.25032441 0.26912891] [0.74967559 0.03829375 0.26912891] [0.58765352 0.1175134 0.24119199] [0.8824866 0.47014012 0.24119199] [0.52985988 0.41234648 0.24119199] [0.25432018 0.45084673 0.57452532] [0.54915327 0.80347345 0.57452532] [0.19652655 0.74567982 0.57452532] [0.92098685 0.78418007 0.90785866] [0.21581993 0.13680678 0.90785866] [0.86319322 0.07901315 0.90785866] [0.41234648 0.8824866 0.75880801] [0.1175134 0.52985988 0.75880801] [0.47014012 0.58765352 0.75880801] [0.07901315 0.21581993 0.09214134] [0.78418007 0.86319322 0.09214134] [0.13680678 0.92098685 0.09214134] [0.74567982 0.54915327 0.42547468] [0.45084673 0.19652655 0.42547468] [0.80347345 0.25432018 0.42547468] [0.44657421 0.08814901 0.28038222] [0.91185099 0.3584252 0.28038222] [0.6415748 0.55342579 0.28038222] [0.11324088 0.42148234 0.61371556] [0.57851766 0.69175854 0.61371556] [0.30824146 0.88675912 0.61371556] [0.77990754 0.75481567 0.94704889] [0.24518433 0.02509187 0.94704889] [0.97490813 0.22009246 0.94704889] [0.55342579 0.91185099 0.71961778] [0.08814901 0.6415748 0.71961778] [0.3584252 0.44657421 0.71961778] [0.22009246 0.24518433 0.05295111] [0.75481567 0.97490813 0.05295111] [0.02509187 0.77990754 0.05295111] [0.88675912 0.57851766 0.38628444] [0.42148234 0.30824146 0.38628444] [0.69175854 0.11324088 0.38628444]] cellpar = Cell([[12.29631110545723, -6.910279546977303e-12, -2.3051287109092723e-17], [-6.1481555527226295, 10.648917790166161, -2.0283425994723945e-17], [-1.361881654074541e-17, 5.543472193029473e-16, 6.397173250514661]]) forces = [[ 3.00934285e-10 -1.63278626e-10 3.36548318e-11] [-9.06370485e-12 3.42256049e-10 3.36548318e-11] [-2.91870580e-10 -1.78977423e-10 3.36548318e-11] [ 3.00934285e-10 -1.63278626e-10 3.36548318e-11] [-9.06370485e-12 3.42256049e-10 3.36548318e-11] [-2.91870580e-10 -1.78977423e-10 3.36548318e-11] [ 3.00934285e-10 -1.63278626e-10 3.36548318e-11] [-9.06370485e-12 3.42256049e-10 3.36548318e-11] [-2.91870580e-10 -1.78977423e-10 3.36548318e-11] [-3.00934285e-10 1.63278626e-10 -3.36548318e-11] [ 9.06370485e-12 -3.42256049e-10 -3.36548318e-11] [ 2.91870580e-10 1.78977423e-10 -3.36548318e-11] [-3.00934285e-10 1.63278626e-10 -3.36548318e-11] [ 9.06370485e-12 -3.42256049e-10 -3.36548318e-11] [ 2.91870580e-10 1.78977423e-10 -3.36548318e-11] [-3.00934285e-10 1.63278626e-10 -3.36548318e-11] [ 9.06370485e-12 -3.42256049e-10 -3.36548318e-11] [ 2.91870580e-10 1.78977423e-10 -3.36548318e-11] [-6.47677277e-10 -8.13116290e-10 2.52765072e-10] [ 1.02801800e-09 -1.54346831e-10 2.52765072e-10] [-3.80340725e-10 9.67463120e-10 2.52765072e-10] [-6.47677277e-10 -8.13116290e-10 2.52765072e-10] [ 1.02801800e-09 -1.54346831e-10 2.52765072e-10] [-3.80340725e-10 9.67463120e-10 2.52765072e-10] [-6.47677277e-10 -8.13116290e-10 2.52765072e-10] [ 1.02801800e-09 -1.54346831e-10 2.52765072e-10] [-3.80340725e-10 9.67463120e-10 2.52765072e-10] [ 6.47677277e-10 8.13116290e-10 -2.52765072e-10] [-1.02801800e-09 1.54346831e-10 -2.52765072e-10] [ 3.80340725e-10 -9.67463120e-10 -2.52765072e-10] [ 6.47677277e-10 8.13116290e-10 -2.52765072e-10] [-1.02801800e-09 1.54346831e-10 -2.52765072e-10] [ 3.80340725e-10 -9.67463120e-10 -2.52765072e-10] [ 6.47677277e-10 8.13116290e-10 -2.52765072e-10] [-1.02801800e-09 1.54346831e-10 -2.52765072e-10] [ 3.80340725e-10 -9.67463120e-10 -2.52765072e-10] [ 3.71972759e-09 4.91903994e-09 1.10256799e-09] [-6.11987734e-09 7.61858620e-10 1.10256799e-09] [ 2.40014975e-09 -5.68089856e-09 1.10256799e-09] [ 3.71972759e-09 4.91903994e-09 1.10256799e-09] [-6.11987734e-09 7.61858620e-10 1.10256799e-09] [ 2.40014975e-09 -5.68089856e-09 1.10256799e-09] [ 3.71972759e-09 4.91903994e-09 1.10256799e-09] [-6.11987734e-09 7.61858620e-10 1.10256799e-09] [ 2.40014975e-09 -5.68089856e-09 1.10256799e-09] [-3.71972759e-09 -4.91903994e-09 -1.10256799e-09] [ 6.11987734e-09 -7.61858620e-10 -1.10256799e-09] [-2.40014975e-09 5.68089856e-09 -1.10256799e-09] [-3.71972759e-09 -4.91903994e-09 -1.10256799e-09] [ 6.11987734e-09 -7.61858620e-10 -1.10256799e-09] [-2.40014975e-09 5.68089856e-09 -1.10256799e-09] [-3.71972759e-09 -4.91903994e-09 -1.10256799e-09] [ 6.11987734e-09 -7.61858620e-10 -1.10256799e-09] [-2.40014975e-09 5.68089856e-09 -1.10256799e-09]] stress = [ 5.95493352e-11 5.95493352e-11 -4.43313202e-11 -6.78836545e-27 -4.76282060e-28 -1.23026987e-26] energy per atom = -6.562179358334079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0